1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H32N6O4 — CID 85472300

IUPAC1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C24H32N6O4/c1-25-15-20(31)16-34-21-6-4-5-18(11-21)24-28-22(19-13-26-17-27-14-19)12-23(29-24)30(7-9-32-2)8-10-33-3/h4-6,11-14,17,20,25,31H,7-10,15-16H2,1-3H3
InChIKeyYXOBVKHNPIHFOV-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.66
Rot. Bonds14

About 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 85472300) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID85472300
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC Name1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(CCOC)CCOC)n2)c1
InChIInChI=1S/C24H32N6O4/c1-25-15-20(31)16-34-21-6-4-5-18(11-21)24-28-22(19-13-26-17-27-14-19)12-23(29-24)30(7-9-32-2)8-10-33-3/h4-6,11-14,17,20,25,31H,7-10,15-16H2,1-3H3
InChIKeyYXOBVKHNPIHFOV-UHFFFAOYSA-N
XLogP1.66
TPSA114.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 85472300) is 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(CCOC)CCOC)n2)c1.
What is the InChIKey of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YXOBVKHNPIHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-25-15-20(31)16-34-21-6-4-5-18(11-21)24-28-22(19-13-26-17-27-14-19)12-23(29-24)30(7-9-32-2)8-10-33-3/h4-6,11-14,17,20,25,31H,7-10,15-16H2,1-3H3.
What are the key properties of 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 468.56 g/mol, XLogP of 1.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[bis(2-methoxyethyl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 85472300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).